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Influence of a knot on the stretching-induced crystallization of a polymer

A. Marco Saitta; Michael L. Klein

J. Chem. Phys. 116, 5333–5336 (2002) https://doi.org/10.1063/1.1465402

Abstract

View articletitled, Influence of a knot on the stretching-induced crystallization of a polymer

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Isotropic collision induced light scattering spectra from gaseous ${SF}_{6}$

J.-L. Godet; F. Rachet; Y. Le Duff; K. Nowicka; T. Bancewicz

J. Chem. Phys. 116, 5337–5340 (2002) https://doi.org/10.1063/1.1463421

Abstract

View articletitled, Isotropic collision induced light scattering spectra from gaseous <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">SF</mi><mrow><mn>6</mn></mrow></msub></math>

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Differential cross sections for $O (^{3} P)+ alkane$ reactions by direct imaging

Xianghong Liu; Richard L. Gross; Arthur G. Suits

J. Chem. Phys. 116, 5341–5344 (2002) https://doi.org/10.1063/1.1464830

Abstract

View articletitled, Differential cross sections for <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">O</mi><msup xmlns=""><mi>(</mi><mrow><mn>3</mn></mrow></msup><mi mathvariant="normal" xmlns="">P</mi><mi xmlns="">)+</mi><mi mathvariant="normal" xmlns="">alkane</mi></math> reactions by direct imaging

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ARTICLES

Theoretical Methods and Algorithms

Robust wave function optimization procedures in quantum Monte Carlo methods

Dario Bressanini; Gabriele Morosi; Massimo Mella

J. Chem. Phys. 116, 5345–5350 (2002) https://doi.org/10.1063/1.1455618

Abstract

View articletitled, Robust wave function optimization procedures in quantum Monte Carlo methods

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A new reciprocal space based treatment of long range interactions on surfaces

Peter Mináry; Mark E. Tuckerman; Katianna A. Pihakari; Glenn J. Martyna

J. Chem. Phys. 116, 5351–5362 (2002) https://doi.org/10.1063/1.1453397

Abstract

View articletitled, A new reciprocal space based treatment of long range interactions on surfaces

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Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Miquel Torrent-Sucarrat; Miquel Solà; Miquel Duran; Josep M. Luis; Bernard Kirtman

J. Chem. Phys. 116, 5363–5373 (2002) https://doi.org/10.1063/1.1453953

Abstract

View articletitled, Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

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The asymptotic region of the Kohn–Sham exchange potential in molecules

Fabio Della Sala; Andreas Görling

J. Chem. Phys. 116, 5374–5388 (2002) https://doi.org/10.1063/1.1453958

Abstract

View articletitled, The asymptotic region of the Kohn–Sham exchange potential in molecules

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Basis set limit binding energies of dimers derived from basis set convergence of monomer energies

Sun Yong Park; Jae Shin Lee

J. Chem. Phys. 116, 5389–5394 (2002) https://doi.org/10.1063/1.1457430

Abstract

View articletitled, Basis set limit binding energies of dimers derived from basis set convergence of monomer energies

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The dependence of nonadiabatic couplings on the origin of electron coordinates

Andrey K. Belyaev; Alexander Dalgarno; Ronald McCarroll

J. Chem. Phys. 116, 5395–5400 (2002) https://doi.org/10.1063/1.1457443

Abstract

View articletitled, The dependence of nonadiabatic couplings on the origin of electron coordinates

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First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis

Christof Hättig; Andreas Köhn; Kasper Hald

J. Chem. Phys. 116, 5401–5410 (2002) https://doi.org/10.1063/1.1457434

Abstract

View articletitled, First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis

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A dynamical correlation functional

Nicholas C. Handy; Aron J. Cohen

J. Chem. Phys. 116, 5411–5418 (2002) https://doi.org/10.1063/1.1457432

Abstract

View articletitled, A dynamical correlation functional

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Multicanonical parallel tempering

Roland Faller; Qiliang Yan; Juan J. de Pablo

J. Chem. Phys. 116, 5419–5423 (2002) https://doi.org/10.1063/1.1456504

Abstract

View articletitled, Multicanonical parallel tempering

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Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions

Ahren W. Jasper; Samuel N. Stechmann; Donald G. Truhlar

J. Chem. Phys. 116, 5424–5431 (2002) https://doi.org/10.1063/1.1453404

Abstract

View articletitled, Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions

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Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems

Maho Nakata; Masahiro Ehara; Hiroshi Nakatsuji

J. Chem. Phys. 116, 5432–5439 (2002) https://doi.org/10.1063/1.1453961

Abstract

View articletitled, Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems

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The energy as a functional of the charge density and the charge-density susceptibility: A simple, exact, nonlocal expression for the electronic energy of a molecule

Katharine L. C. Hunt

J. Chem. Phys. 116, 5440–5447 (2002) https://doi.org/10.1063/1.1414372

Abstract

View articletitled, The energy as a functional of the charge density and the charge-density susceptibility: A simple, exact, nonlocal expression for the electronic energy of a molecule

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Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium–water and calcium–ammonia potentials

F. M. Floris; José M. Martı́nez; J. Tomasi

J. Chem. Phys. 116, 5448–5459 (2002) https://doi.org/10.1063/1.1453956

Abstract

View articletitled, Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium–water and calcium–ammonia potentials

Supplementary Material

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Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

Preferential solvation of ${Ca}^{2+}$ in aqueous solutions containing ammonia: A molecular dynamics study

F. M. Floris; José M. Martı́nez; J. Tomasi

J. Chem. Phys. 116, 5460–5470 (2002) https://doi.org/10.1063/1.1453957

Abstract

View articletitled, Preferential solvation of <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">Ca</mi><mrow><mtext>2+</mtext></mrow></msup></math> in aqueous solutions containing ammonia: A molecular dynamics study

Supplementary Material

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Dissociative electron attachment to molecules in the gas phase and in rare gas solids

P. D. Burrow; K. Aflatooni

J. Chem. Phys. 116, 5471–5475 (2002) https://doi.org/10.1063/1.1458536

Abstract

View articletitled, Dissociative electron attachment to molecules in the gas phase and in rare gas solids

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Ab initio all-electron fully relativistic Dirac–Fock self-consistent field calculations for molecules of superheavy elements: Seaborgium hexabromide

Gulzari L. Malli

J. Chem. Phys. 116, 5476–5480 (2002) https://doi.org/10.1063/1.1453959

Abstract

View articletitled, Ab initio all-electron fully relativistic Dirac–Fock self-consistent field calculations for molecules of superheavy elements: Seaborgium hexabromide

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An ab initio study of the ionization potentials and $f–f$ spectroscopy of europium atoms and ions

Conrad Naleway; Michael Seth; Ron Shepard; Albert F. Wagner; Jeffrey L. Tilson; Walter C. Ermler; Scott R. Brozell

J. Chem. Phys. 116, 5481–5493 (2002) https://doi.org/10.1063/1.1455619

Abstract

View articletitled, An ab initio study of the ionization potentials and <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">f–f</mi></math> spectroscopy of europium atoms and ions

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An ab initio study of the $f–f$ spectroscopy of americium +3

Jeffrey L. Tilson; Conrad Naleway; Michael Seth; Ron Shepard; Albert F. Wagner; Walter C. Ermler

J. Chem. Phys. 116, 5494–5502 (2002) https://doi.org/10.1063/1.1455620

Abstract

View articletitled, An ab initio study of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">f–f</mi></math> spectroscopy of americium +3

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New magnetic dipole transition of the oxygen molecule: $B^{'}^{3} Π_{g} {←X}^{3} Σ_{g}^{-} (0,0)$

E. H. Roberts; K. L. Nixon; C. J. Dedman; S. T. Gibson; B. R. Lewis

J. Chem. Phys. 116, 5503–5508 (2002) https://doi.org/10.1063/1.1456506

Abstract

View articletitled, New magnetic dipole transition of the oxygen molecule: <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>B</mi><mrow><mi>′</mi></mrow></msup><msup xmlns=""><mi> </mi><mrow><mn>3</mn></mrow></msup><msub xmlns=""><mi>Π</mi><mrow><mi>g</mi></mrow></msub><msup xmlns=""><mi>←X </mi><mrow><mn>3</mn></mrow></msup><msubsup xmlns=""><mi>Σ</mi><mrow><mi>g</mi></mrow><mrow><mi>−</mi></mrow></msubsup><mtext xmlns="">(0,0)</mtext></math>

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Structures, spectra, and electronic properties of halide-water pentamers and hexamers, $X^{-} (H_{2} O)_{5,6}$ $(X = F,Cl,Br,I):$ Ab initio study

Han Myoung Lee; Dongwook Kim; Kwang S. Kim

J. Chem. Phys. 116, 5509–5520 (2002) https://doi.org/10.1063/1.1453960

Abstract

View articletitled, Structures, spectra, and electronic properties of halide-water pentamers and hexamers, <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">X</mi><mrow><mi>−</mi></mrow></msup><mi xmlns="">(</mi><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">O</mi><msub xmlns=""><mi>)</mi><mrow><mtext>5,6</mtext></mrow></msub></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">(</mi><mi mathvariant="normal" xmlns="">X</mi><mi xmlns="">=</mi><mi mathvariant="normal" xmlns="">F,Cl,Br,I</mi><mi xmlns="">):</mi></math> Ab initio study

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Vibrational spectroscopy and matrix-site geometries of HArF, HKrF, HXeCl, and HXeI in rare-gas solids

Z. Bihary; G. M. Chaban; R. B. Gerber

J. Chem. Phys. 116, 5521–5529 (2002) https://doi.org/10.1063/1.1455621

Abstract

View articletitled, Vibrational spectroscopy and matrix-site geometries of HArF, HKrF, HXeCl, and HXeI in rare-gas solids

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Collision-induced dissociation of formaldehyde cations: The effects of vibrational mode, collision energy, and impact parameter

Jianbo Liu; Brian Van Devener; Scott L. Anderson

J. Chem. Phys. 116, 5530–5543 (2002) https://doi.org/10.1063/1.1457438

Abstract

View articletitled, Collision-induced dissociation of formaldehyde cations: The effects of vibrational mode, collision energy, and impact parameter

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The pure rotational spectrum of NaC in its $X^{4} Σ^{-}$ state: Observation and interpretation

P. M. Sheridan; J. Xin; L. M. Ziurys; Sara A. Beaton; Stephen M. Kermode; John M. Brown

J. Chem. Phys. 116, 5544–5550 (2002) https://doi.org/10.1063/1.1457441

Abstract

View articletitled, The pure rotational spectrum of NaC in its <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi>X </mi><mrow><mn>4</mn></mrow></msup><msup xmlns=""><mi>Σ</mi><mrow><mi>−</mi></mrow></msup></math> state: Observation and interpretation

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Electronic quenching of $O (^{1} D)$ by collisions with $O_{2} :$ A theoretical study in a collinear case

Nobuaki Miura; Kenro Hashimoto; Kenshi Takahashi; Nori Taniguchi; Yutaka Matsumi

J. Chem. Phys. 116, 5551–5556 (2002) https://doi.org/10.1063/1.1457433

Abstract

View articletitled, Electronic quenching of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">O</mi><msup xmlns=""><mi>(</mi><mrow><mn>1</mn></mrow></msup><mi xmlns="">D)</mi></math> by collisions with <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">O</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">:</mi></math> A theoretical study in a collinear case

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Non-Born–Oppenheimer calculations of the polarizability of LiH in a basis of explicitly correlated Gaussian functions

Mauricio Cafiero; Ludwik Adamowicz

J. Chem. Phys. 116, 5557–5564 (2002) https://doi.org/10.1063/1.1457435

Abstract

View articletitled, Non-Born–Oppenheimer calculations of the polarizability of LiH in a basis of explicitly correlated Gaussian functions

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Reactions of ${Pt}^{+}$ with $H_{2},$ $D_{2},$ and HD: Effect of lanthanide contraction on reactivity and thermochemistry

Xiao-Guang Zhang; P. B. Armentrout

J. Chem. Phys. 116, 5565–5573 (2002) https://doi.org/10.1063/1.1456028

Abstract

View articletitled, Reactions of <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">Pt</mi><mrow><mi>+</mi></mrow></msup></math> with <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">,</mi></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">D</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">,</mi></math> and HD: Effect of lanthanide contraction on reactivity and thermochemistry

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Reactions of ${Ta}^{+}$ and $W^{+}$ with $H_{2},$ $D_{2},$ and HD: Effect of lanthanide contraction and spin–orbit interactions on reactivity and thermochemistry

Xiao-Guang Zhang; Chad Rue; Sae-Young Shin; P. B. Armentrout

J. Chem. Phys. 116, 5574–5583 (2002) https://doi.org/10.1063/1.1456029

Abstract

View articletitled, Reactions of <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">Ta</mi><mrow><mi>+</mi></mrow></msup></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msup xmlns=""><mi mathvariant="normal">W</mi><mrow><mi>+</mi></mrow></msup></math> with <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">,</mi></math> <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">D</mi><mrow><mn>2</mn></mrow></msub><mi xmlns="">,</mi></math> and HD: Effect of lanthanide contraction and spin–orbit interactions on reactivity and thermochemistry

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Coherent control of the ${CH}_{2} Br + I \leftarrow {CH}_{2} BrI \to {CH}_{2} I + Br$ branching photodissociation reaction

Dmitri G. Abrashkevich; Moshe Shapiro; Paul Brumer

J. Chem. Phys. 116, 5584–5592 (2002) https://doi.org/10.1063/1.1457440

Abstract

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Modeling kinetic shifts in threshold collision-induced dissociation. Case study: Dichlorobenzene cation dissociation

Felician Muntean; Lars Heumann; P. B. Armentrout

J. Chem. Phys. 116, 5593–5602 (2002) https://doi.org/10.1063/1.1458247

Abstract

View articletitled, Modeling kinetic shifts in threshold collision-induced dissociation. Case study: Dichlorobenzene cation dissociation

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Dynamics of the $C + C_{2} H_{2}$ reaction from differential and integral cross-section measurements in crossed-beam experiments

L. Cartechini; A. Bergeat; G. Capozza; P. Casavecchia; G. G. Volpi; W. D. Geppert; C. Naulin; M. Costes

J. Chem. Phys. 116, 5603–5611 (2002) https://doi.org/10.1063/1.1456508

Abstract

View articletitled, Dynamics of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">C</mi><mi xmlns="">+</mi><msub xmlns=""><mi mathvariant="normal">C</mi><mrow><mn>2</mn></mrow></msub><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub></math> reaction from differential and integral cross-section measurements in crossed-beam experiments

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Vacuum ultraviolet pulsed field ionization-photoelectron study of OCS in the energy range of 15–19 eV

Wenwu Chen; M. Hochlaf; P. Rosmus; G. Z. He; C. Y. Ng

J. Chem. Phys. 116, 5612–5621 (2002) https://doi.org/10.1063/1.1455622

Abstract

View articletitled, Vacuum ultraviolet pulsed field ionization-photoelectron study of OCS in the energy range of 15–19 eV

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Reactive scattering of $F + HD \to HF (v,J)+ D: HF (v,J)$ nascent product state distributions and evidence for quantum transition state resonances

Warren W. Harper; Sergey A. Nizkorodov; David J. Nesbitt

J. Chem. Phys. 116, 5622–5632 (2002) https://doi.org/10.1063/1.1456507

Abstract

View articletitled, Reactive scattering of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">F</mi><mi xmlns="">+</mi><mi mathvariant="normal" xmlns="">HD</mi><mi xmlns="">→</mi><mi mathvariant="normal" xmlns="">HF</mi><mi xmlns="">(v,J)+</mi><mi mathvariant="normal" xmlns="">D: HF</mi><mi xmlns="">(v,J)</mi></math> nascent product state distributions and evidence for quantum transition state resonances

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Ab initio study of the reaction mechanism of ${CO}_{2}$ with Ti atom in the ground and excited electronic states

Der-Yan Hwang; Alexander M. Mebel

J. Chem. Phys. 116, 5633–5642 (2002) https://doi.org/10.1063/1.1453954

Abstract

View articletitled, Ab initio study of the reaction mechanism of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">CO</mi><mrow><mn>2</mn></mrow></msub></math> with Ti atom in the ground and excited electronic states

Supplementary Material

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Matrix isolation FTIR spectroscopic and density functional theoretical studies of the $O_{2} SiCO$ and $O_{2} {Si(CO)}_{2}$ molecules

Lei Miao; Limin Shao; Wenning Wang; Kangnian Fan; Mingfei Zhou

J. Chem. Phys. 116, 5643–5648 (2002) https://doi.org/10.1063/1.1452727

Abstract

View articletitled, Matrix isolation FTIR spectroscopic and density functional theoretical studies of the <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">O</mi><mrow><mn>2</mn></mrow></msub><mi mathvariant="normal" xmlns="">SiCO</mi></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">O</mi><mrow><mn>2</mn></mrow></msub><msub xmlns=""><mi mathvariant="normal">Si(CO)</mi><mrow><mn>2</mn></mrow></msub></math> molecules

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Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

On photochemistry of water in solid Xe: Thermal and light-induced decomposition of HXeOH and HXeH and formation of $H_{2} O_{2}$

Leonid Khriachtchev; Hanna Tanskanen; Mika Pettersson; Markku Räsänen; Jussi Ahokas; Henrik Kunttu; Vladimir Feldman

J. Chem. Phys. 116, 5649–5656 (2002) https://doi.org/10.1063/1.1452725

Abstract

View articletitled, On photochemistry of water in solid Xe: Thermal and light-induced decomposition of HXeOH and HXeH and formation of <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">H</mi><mrow><mn>2</mn></mrow></msub><msub xmlns=""><mi mathvariant="normal">O</mi><mrow><mn>2</mn></mrow></msub></math>

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Parametric crossover model and physical limit of stability in supercooled water

S. B. Kiselev; J. F. Ely

J. Chem. Phys. 116, 5657–5665 (2002) https://doi.org/10.1063/1.1453399

Abstract

View articletitled, Parametric crossover model and physical limit of stability in supercooled water

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Convective and periodic motion driven by a chemical wave

Hiroyuki Kitahata; Ryoichi Aihara; Nobuyuki Magome; Kenichi Yoshikawa

J. Chem. Phys. 116, 5666–5672 (2002) https://doi.org/10.1063/1.1456023

Abstract

View articletitled, Convective and periodic motion driven by a chemical wave

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Calorimetric and neutron scattering studies on the boson peak of lithium chloride aqueous solution glasses

Yasushi Madokoro; Osamu Yamamuro; Hirotaka Yamasaki; Takasuke Matsuo; Itaru Tsukushi; Takashi Kamiyama; Susumu Ikeda

J. Chem. Phys. 116, 5673–5679 (2002) https://doi.org/10.1063/1.1454992

Abstract

View articletitled, Calorimetric and neutron scattering studies on the boson peak of lithium chloride aqueous solution glasses

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Vibrational energy relaxation in classical fluids. I. High-frequency spectra in gases

Dirk Schwarzer; Max Teubner

J. Chem. Phys. 116, 5680–5693 (2002) https://doi.org/10.1063/1.1457436

Abstract

View articletitled, Vibrational energy relaxation in classical fluids. I. High-frequency spectra in gases

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Structure and dynamics of the keto and enol forms of acetylacetone in the solid state

M. R. Johnson; N. H. Jones; A. Geis; A. J. Horsewill; H. P. Trommsdorff

J. Chem. Phys. 116, 5694–5700 (2002) https://doi.org/10.1063/1.1456032

Abstract

View articletitled, Structure and dynamics of the keto and enol forms of acetylacetone in the solid state

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Submillimeter spectroscopic study of concentrated electrolyte solutions as high density plasma

Taro Dodo; Masao Sugawa; Eiji Nonaka; Shun-ichi Ikawa

J. Chem. Phys. 116, 5701–5707 (2002) https://doi.org/10.1063/1.1458930

Abstract

View articletitled, Submillimeter spectroscopic study of concentrated electrolyte solutions as high density plasma

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Isotopic effect on thermal mobility of atomic hydrogen in solid xenon

Leonid Khriachtchev; Hanna Tanskanen; Mika Pettersson; Markku Räsänen; Vladimir Feldman; Fedor Sukhov; Aleksei Orlov; Alexander F. Shestakov

J. Chem. Phys. 116, 5708–5716 (2002) https://doi.org/10.1063/1.1458549

Abstract

View articletitled, Isotopic effect on thermal mobility of atomic hydrogen in solid xenon

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Infrared spectroscopy of ethanol clusters in ethanol–hexane binary solutions

Keith M. Murdoch; Thomas D. Ferris; John C. Wright; Thomas C. Farrar

J. Chem. Phys. 116, 5717–5724 (2002) https://doi.org/10.1063/1.1458931

Abstract

View articletitled, Infrared spectroscopy of ethanol clusters in ethanol–hexane binary solutions

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$D_{1} (^{2} B_{2g} {)→D}_{} (^{2} A_{u})$ fluorescence from the matrix-isolated perylene cation following laser excitation into the $D_{5} (^{2} B_{3g})$ and $D_{2} (^{2} B_{3g})$ electronic states

Xavier D. F. Chillier; Bradley M. Stone; Christine Joblin; Farid Salama; Louis J. Allamandola

J. Chem. Phys. 116, 5725–5730 (2002) https://doi.org/10.1063/1.1456027

Abstract

View articletitled, <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi>D</mi><mrow><mn>1</mn></mrow></msub><msup xmlns=""><mi>(</mi><mrow><mn>2</mn></mrow></msup><msub xmlns=""><mi>B</mi><mrow><mtext>2g</mtext></mrow></msub><msub xmlns=""><mi>)→D</mi><mrow><mn></mn></mrow></msub><msup xmlns=""><mi>(</mi><mrow><mn>2</mn></mrow></msup><msub xmlns=""><mi>A</mi><mrow><mi>u</mi></mrow></msub><mi xmlns="">)</mi></math> fluorescence from the matrix-isolated perylene cation following laser excitation into the <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi>D</mi><mrow><mn>5</mn></mrow></msub><msup xmlns=""><mi>(</mi><mrow><mn>2</mn></mrow></msup><msub xmlns=""><mi>B</mi><mrow><mtext>3g</mtext></mrow></msub><mi xmlns="">)</mi></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi>D</mi><mrow><mn>2</mn></mrow></msub><msup xmlns=""><mi>(</mi><mrow><mn>2</mn></mrow></msup><msub xmlns=""><mi>B</mi><mrow><mtext>3g</mtext></mrow></msub><mi xmlns="">)</mi></math> electronic states

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Ammonia cluster anions and their relationship to ammoniated (solvated) electrons: The photoelectron spectra of $({NH}_{3})_{n=41–1100}^{-}$

H. W. Sarkas; S. T. Arnold; J. G. Eaton; G. H. Lee; K. H. Bowen

J. Chem. Phys. 116, 5731–5737 (2002) https://doi.org/10.1063/1.1451057

Abstract

View articletitled, Ammonia cluster anions and their relationship to ammoniated (solvated) electrons: The photoelectron spectra of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">(</mi><msub xmlns=""><mi mathvariant="normal">NH</mi><mrow><mi mathvariant="normal">3</mi></mrow></msub><msubsup xmlns=""><mi mathvariant="normal">)</mi><mrow><mtext>n=41–1100</mtext></mrow><mrow><mi>−</mi></mrow></msubsup></math>

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Solvation effects on electronic excited states of methanol: A study of neat and mixed methanol/water clusters

E. S. Wisniewski; M. A. Hershberger; A. W. Castleman, Jr.

J. Chem. Phys. 116, 5738–5745 (2002) https://doi.org/10.1063/1.1456505

Abstract

View articletitled, Solvation effects on electronic excited states of methanol: A study of neat and mixed methanol/water clusters

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Surfaces, Interfaces, and Materials

Formation of the cyclic ice hexamer via excitation of vibrational molecular modes by the scanning tunneling microscope

Karina Morgenstern; Karl-Heinz Rieder

J. Chem. Phys. 116, 5746–5752 (2002) https://doi.org/10.1063/1.1453965

Abstract

View articletitled, Formation of the cyclic ice hexamer via excitation of vibrational molecular modes by the scanning tunneling microscope

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Hydrogen bond-induced nanosegregation in the thermotropic cubic phase forming molecule, BABH8

Makoto Yoneya; Etsushi Nishikawa; Hiroshi Yokoyama

J. Chem. Phys. 116, 5753–5758 (2002) https://doi.org/10.1063/1.1454989

Abstract

View articletitled, Hydrogen bond-induced nanosegregation in the thermotropic cubic phase forming molecule, BABH8

Supplementary Material

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Reaction fronts in the oxidation of hydrogen on Pt(111): Scanning tunneling microscopy experiments and reaction–diffusion modeling

C. Sachs; M. Hildebrand; S. Völkening; J. Wintterlin; G. Ertl

J. Chem. Phys. 116, 5759–5773 (2002) https://doi.org/10.1063/1.1453964

Abstract

View articletitled, Reaction fronts in the oxidation of hydrogen on Pt(111): Scanning tunneling microscopy experiments and reaction–diffusion modeling

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Atomistic mechanism of the initial oxidation of the clean $Si (100)-(2×1)$ surface by $O_{2}$ and ${SiO}_{2}$ decomposition

Yuniarto Widjaja; Charles B. Musgrave

J. Chem. Phys. 116, 5774–5780 (2002) https://doi.org/10.1063/1.1456036

Abstract

View articletitled, Atomistic mechanism of the initial oxidation of the clean <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="normal" xmlns="">Si</mi><mtext xmlns="">(100)-(2×1)</mtext></math> surface by <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">O</mi><mrow><mn>2</mn></mrow></msub></math> and <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">SiO</mi><mrow><mn>2</mn></mrow></msub></math> decomposition

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${CH}_{4}$ dissociation on Ru(0001): A view from both sides of the barrier

H. Mortensen; L. Diekhöner; A. Baurichter; A. C. Luntz

J. Chem. Phys. 116, 5781–5794 (2002) https://doi.org/10.1063/1.1456509

Abstract

View articletitled, <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi mathvariant="normal">CH</mi><mrow><mn>4</mn></mrow></msub></math> dissociation on Ru(0001): A view from both sides of the barrier

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Density functional theory and Monte Carlo simulations for hard sphere fluids in square and rectangular channels

Kamakshi Jagannathan; Arun Yethiraj

J. Chem. Phys. 116, 5795–5800 (2002) https://doi.org/10.1063/1.1456025

Abstract

View articletitled, Density functional theory and Monte Carlo simulations for hard sphere fluids in square and rectangular channels

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The glass transition of thin film polymer/polymer blends: Interfacial interactions and confinement

Joseph Q. Pham; Peter F. Green

J. Chem. Phys. 116, 5801–5806 (2002) https://doi.org/10.1063/1.1456035

Abstract

View articletitled, The glass transition of thin film polymer/polymer blends: Interfacial interactions and confinement

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Polarization induced by external noise in irreversible electrode processes: A stochastic measure of thermodynamic effects driven by external noise in electro-chemical reaction systems

Nanrong Zhao; Jiuli Luo

J. Chem. Phys. 116, 5807–5815 (2002) https://doi.org/10.1063/1.1447910

Abstract

View articletitled, Polarization induced by external noise in irreversible electrode processes: A stochastic measure of thermodynamic effects driven by external noise in electro-chemical reaction systems

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Polymers, Biopolymers, and Complex Systems

Monte Carlo simulation of a complex fluid confined to a pore with nanoscopically rough walls

Fabien Porcheron; Martin Schoen; Alain H. Fuchs

J. Chem. Phys. 116, 5816–5824 (2002) https://doi.org/10.1063/1.1453968

Abstract

View articletitled, Monte Carlo simulation of a complex fluid confined to a pore with nanoscopically rough walls

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Test of the scaled particle theory for aligned hard spherocylinders using Monte Carlo simulation

Tomonori Koda; Susumu Ikeda

J. Chem. Phys. 116, 5825–5830 (2002) https://doi.org/10.1063/1.1454996

Abstract

View articletitled, Test of the scaled particle theory for aligned hard spherocylinders using Monte Carlo simulation

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Diffusion equation on curved surfaces. I. Theory and application to biological membranes

Jordi Faraudo

J. Chem. Phys. 116, 5831–5841 (2002) https://doi.org/10.1063/1.1456024

Abstract

View articletitled, Diffusion equation on curved surfaces. I. Theory and application to biological membranes

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Dissipative particle dynamics study of spontaneous vesicle formation of amphiphilic molecules

Satoru Yamamoto; Yutaka Maruyama; Shi-aki Hyodo

J. Chem. Phys. 116, 5842–5849 (2002) https://doi.org/10.1063/1.1456031

Abstract

View articletitled, Dissipative particle dynamics study of spontaneous vesicle formation of amphiphilic molecules

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Comparison of ensemble and single molecule approaches to probing polymer relaxation dynamics near $T_{g}$

Laura A. Deschenes; David A. Vanden Bout

J. Chem. Phys. 116, 5850–5856 (2002) https://doi.org/10.1063/1.1456034

Abstract

View articletitled, Comparison of ensemble and single molecule approaches to probing polymer relaxation dynamics near <math xmlns="http://www.w3.org/1998/Math/MathML"><msub xmlns=""><mi>T</mi><mrow><mi>g</mi></mrow></msub></math>

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Low-shear viscosity of nondilute polymer solutions from a generalized Kirkwood–Riseman model

George D. J. Phillies

J. Chem. Phys. 116, 5857–5866 (2002) https://doi.org/10.1063/1.1456033

Abstract

View articletitled, Low-shear viscosity of nondilute polymer solutions from a generalized Kirkwood–Riseman model

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The role of sound propagation in concentrated colloidal suspensions

A. F. Bakker; C. P. Lowe

J. Chem. Phys. 116, 5867–5876 (2002) https://doi.org/10.1063/1.1454995

Abstract

View articletitled, The role of sound propagation in concentrated colloidal suspensions

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Absorption and emission in oligo-phenylene vinylene nanoaggregates: The role of disorder and structural defects

Frank C. Spano

J. Chem. Phys. 116, 5877–5891 (2002) https://doi.org/10.1063/1.1446034

Abstract

View articletitled, Absorption and emission in oligo-phenylene vinylene nanoaggregates: The role of disorder and structural defects

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Statistical thermodynamics of polydisperse polymer systems in the framework of lattice fluid model: Effect of molecular weight and its distribution on the spinodal in polymer solution

Jian Yang; Zhaoyan Sun; Wei Jiang; Lijia An

J. Chem. Phys. 116, 5892–5900 (2002) https://doi.org/10.1063/1.1424320

Abstract

View articletitled, Statistical thermodynamics of polydisperse polymer systems in the framework of lattice fluid model: Effect of molecular weight and its distribution on the spinodal in polymer solution

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Correlations between morphology, phase behavior and pair interaction in soft sphere solids

Jianing Liu; Hans Joachim Schöpe; Thomas Palberg

J. Chem. Phys. 116, 5901–5907 (2002) https://doi.org/10.1063/1.1453967

Abstract

View articletitled, Correlations between morphology, phase behavior and pair interaction in soft sphere solids

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LETTERS TO THE EDITOR

Notes

Localized relaxation’s strength and its mimicry of glass-softening thermodynamics

G. P. Johari; G. Power; J. K. Vij

J. Chem. Phys. 116, 5908–5909 (2002) https://doi.org/10.1063/1.1456030

Abstract

View articletitled, Localized relaxation’s strength and its mimicry of glass-softening thermodynamics

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Integral equations for polymers in quenched random media

Arun Yethiraj

J. Chem. Phys. 116, 5910–5911 (2002) https://doi.org/10.1063/1.1456022

Abstract

View articletitled, Integral equations for polymers in quenched random media

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Errata

Erratum: “Electronic states of the phenoxyl radical” [J. Chem. Phys. 115, 9733 (2001)]

J. George Radziszewski; Michał Gil; Alexandr Gorski; Jens Spanget-Larsen; Jacek Waluk; Bogusław J. Mróz

J. Chem. Phys. 116, 5912 (2002) https://doi.org/10.1063/1.1458539

View articletitled, Erratum: “Electronic states of the phenoxyl radical” [J. Chem. Phys. 115, 9733 (2001)]

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Erratum: “Equations of state for fluids: The Dieterici approach revisited” [J. Chem. Phys. 115, 1460 (2001)]

Richard J. Sadus

J. Chem. Phys. 116, 5913 (2002) https://doi.org/10.1063/1.1455624

View articletitled, Erratum: “Equations of state for fluids: The Dieterici approach revisited” [J. Chem. Phys. 115, 1460 (2001)]

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Erratum: “On the theory of the strange and unconventional isotopic effects in ozone formation” [J. Chem. Phys. 116, 137 (2002)]

Yi Qin Gao; R. A. Marcus

J. Chem. Phys. 116, 5913 (2002) https://doi.org/10.1063/1.1458540

View articletitled, Erratum: “On the theory of the strange and unconventional isotopic effects in ozone formation” [J. Chem. Phys. 116, 137 (2002)]

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Issues

COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

Surfaces, Interfaces, and Materials

Polymers, Biopolymers, and Complex Systems

LETTERS TO THE EDITOR

Notes

Errata

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